SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 20:00:48 2021
No. of days remaining = 364
Empirical Formula: Ge64 = 64 atoms
RELSCF=10 MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanium (Ge) (ICSD 636535) cubic
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -150.90317 KCAL/MOL = -631.37886 KJ/MOL
H.o.F. per unit cell = -2.35786 KCAL, for 64 unit cells, unit cell = Ge1
TOTAL ENERGY = -5668.66215 EV
ELECTRONIC ENERGY = -15043903.52790 EV
CORE-CORE REPULSION = 15038234.86575 EV
VOLUME OF UNIT CELL = 177.145 CUBIC ANGSTROMS
DENSITY = 5.444 GRAMS/CC
A = 5.621 ANGSTROMS
B = 5.620 ANGSTROMS
C = 5.608 ANGSTROMS
ALPHA = 89.698 DEGREES
BETA = 89.813 DEGREES
GAMMA = 90.016 DEGREES
VOLUME OF CLUSTER = 1417.16070 ANGSTROMS**3 = 853.434 CM**3/MOLE
GRADIENT NORM = 4.41296 = 0.55162 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.821973 EV
HOMO LUMO ENERGIES (EV) = -9.822 -6.065
MOLECULAR WEIGHT = 4645.7600
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.04 GPa
Tv( 66) Pressure: -0.04 GPa
Tv( 67) Pressure: -0.04 GPa
SCF CALCULATIONS = 7
WALL-CLOCK TIME = 39.422 SECONDS
COMPUTATION TIME = 39.205 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=10 MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanium (Ge) (ICSD 636535) cubic
h=0 hr=element
Ge -0.02553030 +1 -0.00373136 +1 0.00058371 +1
Ge 2.40612777 +1 0.00620199 +1 0.00355814 +1
Ge 3.20908554 +1 -2.28873360 +1 0.01295941 +1
Ge -0.83606289 +1 2.28798887 +1 0.00408938 +1
Ge 3.23396713 +1 1.13341566 +1 1.99318661 +1
Ge -0.82795655 +1 -1.14673530 +1 -1.98991977 +1
Ge 3.24706799 +1 1.12961412 +1 -1.98132364 +1
Ge -0.84014391 +1 -1.14715124 +1 1.98767064 +1
Ge -3.26926285 +1 2.28141855 +1 -3.98120579 +1
Ge -0.83678336 +1 2.28447013 +1 -3.97513888 +1
Ge -0.01175753 +1 -0.00263569 +1 -3.97506987 +1
Ge -4.07215814 +1 4.57659892 +1 -3.99366451 +1
Ge -0.00391787 +1 3.41002130 +1 -1.98653457 +1
Ge -4.08021729 +1 1.14479045 +1 -5.97236696 +1
Ge -0.00968438 +1 3.42030069 +1 -5.96002149 +1
Ge -4.08109868 +1 1.14429742 +1 -1.99051722 +1
Ge -3.27057107 +1 2.29321492 +1 3.97857569 +1
Ge -0.83821129 +1 2.28641030 +1 3.97065105 +1
Ge -0.03140342 +1 -0.00700628 +1 3.97780391 +1
Ge -4.09311017 +1 4.58138468 +1 3.96301035 +1
Ge -0.01727393 +1 3.39822356 +1 5.97155940 +1
Ge -4.08309393 +1 1.14751687 +1 1.99287518 +1
Ge -0.00745963 +1 3.42397629 +1 1.98811767 +1
Ge -4.09729378 +1 1.14189628 +1 5.95484818 +1
Ge -6.51264139 +1 4.57935105 +1 -0.00018881 +1
Ge -4.07988777 +1 4.57481644 +1 -0.00488013 +1
Ge -3.26979597 +1 2.28261351 +1 0.00013545 +1
Ge -7.34646227 +1 6.86337636 +1 -0.01292798 +1
Ge -3.25237855 +1 5.71133082 +1 1.97946181 +1
Ge -7.31881818 +1 3.44677475 +1 -1.99599699 +1
Ge -3.25800886 +1 5.70127386 +1 -1.99730683 +1
Ge -7.34225803 +1 3.42891813 +1 1.97522198 +1
Ge -3.26806345 +1 -4.57218871 +1 0.00197861 +1
Ge -0.83658819 +1 -4.58428822 +1 0.00566246 +1
Ge -0.02380394 +1 -6.87641204 +1 0.01086814 +1
Ge -4.08025818 +1 -2.27982470 +1 0.00264898 +1
Ge -0.03884662 +1 -3.44301818 +1 1.99970718 +1
Ge -4.09400636 +1 -5.70665745 +1 -1.98447190 +1
Ge -0.01346670 +1 -3.43904497 +1 -1.97673434 +1
Ge -4.09813857 +1 -5.69890134 +1 1.99158494 +1
Ge -6.50879594 +1 -2.28801068 +1 -3.96564235 +1
Ge -4.07672752 +1 -2.29239790 +1 -3.97023517 +1
Ge -3.26322061 +1 -4.58236044 +1 -3.97586378 +1
Ge -7.32157837 +1 0.00417295 +1 -3.97602505 +1
Ge -3.26033114 +1 -1.14529625 +1 -1.98603818 +1
Ge -7.32989270 +1 -3.40818651 +1 -5.96167472 +1
Ge -3.25968379 +1 -1.14460362 +1 -5.95409760 +1
Ge -7.34810511 +1 -3.42666289 +1 -1.98692353 +1
Ge -6.51555417 +1 -2.29031932 +1 3.98259379 +1
Ge -4.08386398 +1 -2.28349916 +1 3.98726692 +1
Ge -3.28148755 +1 -4.57857354 +1 3.98995375 +1
Ge -7.34517423 +1 -0.00450830 +1 3.97178572 +1
Ge -3.27742584 +1 -1.14771322 +1 5.98135373 +1
Ge -7.34188898 +1 -3.40893804 +1 1.98615492 +1
Ge -3.27350622 +1 -1.14501502 +1 1.99670864 +1
Ge -7.35240633 +1 -3.43589236 +1 5.95667762 +1
Ge -9.75390783 +1 0.00052384 +1 -0.00111265 +1
Ge -7.32118009 +1 0.00548572 +1 -0.00060311 +1
Ge -6.51267849 +1 -2.28819894 +1 -0.00677404 +1
Ge -10.57848719 +1 2.28777817 +1 -0.00797345 +1
Ge -6.51513914 +1 1.14155342 +1 1.99288135 +1
Ge -10.57954970 +1 -1.12798731 +1 -1.99037466 +1
Ge -6.51354867 +1 1.15192648 +1 -1.98827605 +1
Ge -10.61433473 +1 -1.13083186 +1 1.97153173 +1
Tv -6.47340633 +1 4.58493683 +1 -7.96559940 +1
Tv -6.51328951 +1 4.57898872 +1 7.93323305 +1
Tv -6.52183477 +1 -9.12517884 +1 -0.00382034 +1